QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: kaypu on December 7, 2010, 17:56
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Dear blom:
i've some questions about the convergence
① in my two probe system,when the bias voltage is set at -0.9V, it doesn't converge at all, but in 0.9V it works well. why? because of the asymmetry of the molecular or the position of the molecular in the two probe?
② i increase the temperature of the electrode from 300k to 1000k in the -0.9V,but it doesn't work!! what should i do ?
the electrode iteration mixing parameters are set as follows:
iterationMixingParameters
algorithm = IterationMixing.Pulay,
diagonal_mixing_parameter = 0.01,
quantity = IterationMixing.Hamiltonian,
history_steps = 15
and the k point is 5*5*100,
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Based on your script posted, I can see that you are using ATK 2008.10 version.
All the newer version of ATK has a double contour implemented making it much more stable for high voltages.
I would recommend you trying a new version.
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thank you very much Nordland
if i insiste on the 2008.10 canyou give me some advices on the problem
best wishes
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There used to be a guide on convergence on Fe-MgO-Fe, which had a tons of tricks in it. Let me see if I can find it for you.
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i'm waiting for you
:)thank you very much